(3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one

C15H24O5S2 — CID 46703292

IUPAC(3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one
SMILESCOCO[C@H]([C@@H]1CSCCC1=O)[C@@H]1CSCCC12OCCO2
InChIInChI=1S/C15H24O5S2/c1-17-10-18-14(11-8-21-6-2-13(11)16)12-9-22-7-3-15(12)19-4-5-20-15/h11-12,14H,2-10H2,1H3/t11-,12+,14-/m1/s1
InChIKeyVAUFIOWDVWNSQH-MBNYWOFBSA-N
MW348.49 g/mol
LogP1.79
Rot. Bonds5

About (3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one

(3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one (PubChem CID 46703292) has the molecular formula C15H24O5S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one.

Molecular Properties

Compound Name(3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one
PubChem CID46703292
Molecular FormulaC15H24O5S2
Molecular Weight348.49 g/mol
Exact Mass348.11
IUPAC Name(3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one
SMILESCOCO[C@H]([C@@H]1CSCCC1=O)[C@@H]1CSCCC12OCCO2
InChIInChI=1S/C15H24O5S2/c1-17-10-18-14(11-8-21-6-2-13(11)16)12-9-22-7-3-15(12)19-4-5-20-15/h11-12,14H,2-10H2,1H3/t11-,12+,14-/m1/s1
InChIKeyVAUFIOWDVWNSQH-MBNYWOFBSA-N
XLogP1.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one?
The IUPAC name of (3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one (CID 46703292) is (3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one.
What is the SMILES notation for (3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one?
The canonical SMILES for (3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one is COCO[C@H]([C@@H]1CSCCC1=O)[C@@H]1CSCCC12OCCO2.
What is the InChIKey of (3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one?
The InChIKey is VAUFIOWDVWNSQH-MBNYWOFBSA-N. The full InChI is InChI=1S/C15H24O5S2/c1-17-10-18-14(11-8-21-6-2-13(11)16)12-9-22-7-3-15(12)19-4-5-20-15/h11-12,14H,2-10H2,1H3/t11-,12+,14-/m1/s1.
What are the key properties of (3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one?
(3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one has a molecular weight of 348.49 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(R)-[(6S)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-(methoxymethoxy)methyl]thian-4-one is sourced from PubChem (CID 46703292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).